The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials

The foundational theorems of DFT require, for its correct application, the use of the ground state charge density of a material for calculating its electronic and related properties. The à priori unknown nature of this ground state charge density points to the incomplete nature of the seminal DFT. Mainstream calculations have mostly assumed that results obtained with self-consistent iterations using a single basis set represent the ground state of a material; such results are stationary states among an infinite number of such states – with no relation to the ground state of the material under study. The Completion of DFT [AIP Advance, 4, 127104 (2014)] entailed (a) the introduction of the second corollary to the first DFT theorem and (b) the methodical search and reach of the ground state of a material with successive, self-consistent calculations with progressively augmented basis sets. With (a) and (b), the completed density functional theory (cDFT) has unfailingly and accurately predicted properties of several materials and descried electronic and related properties of dozens of semiconductors. Our presentation of many illustrative successes bodes well for the attainment of the objectives of the materials genome initiative (MGI) [MRS Advances 8, 619-625 (2023)].